dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate

C17H17ClO5 — CID 15342868

IUPACdimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO5/c1-9-13(16(19)21-3)15(11-5-7-12(18)8-6-11)14(10(2)23-9)17(20)22-4/h5-8,15H,1-4H3
InChIKeyUAAJKCVNIJYZAI-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.35
Rot. Bonds3

About dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate

dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate (PubChem CID 15342868) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
PubChem CID15342868
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Namedimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO5/c1-9-13(16(19)21-3)15(11-5-7-12(18)8-6-11)14(10(2)23-9)17(20)22-4/h5-8,15H,1-4H3
InChIKeyUAAJKCVNIJYZAI-UHFFFAOYSA-N
XLogP3.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate (CID 15342868) is dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate is COC(=O)C1=C(C)OC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
The InChIKey is UAAJKCVNIJYZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5/c1-9-13(16(19)21-3)15(11-5-7-12(18)8-6-11)14(10(2)23-9)17(20)22-4/h5-8,15H,1-4H3.
What are the key properties of dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate?
dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate has a molecular weight of 336.77 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate is sourced from PubChem (CID 15342868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).